methyl (2S,4S)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 330569
• Molecular Formular: C18H21ClN2O4
• Molecular Mass: 364.82334
• Monoisotopic Mass: 364.11898484
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C18H21ClN2O4/c1-10-4-16-13(7-14(10)19)11(9-25-16)5-17(22)20-12-6-15(18(23)24-3)21(2)8-12/h4,7,9,12,15H,5-6,8H2,1-3H3,(H,20,22)/t12-,15-/m0/s1
• InChIKey: BIMKQXLVTWXSLW-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-{[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.544302
• LogD (pH = 7.4): 2.092715
• Log P: 2.106997
• Molar Refractivity: 93.9563 cm^3
• Polarizability: 37.697544 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.42
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5